3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C28H28FN7O — CID 67476740

IUPAC3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2F)CC1
InChIInChI=1S/C28H28FN7O/c1-35-12-14-36(15-13-35)19-22-8-7-20(16-25(22)29)27(37)32-23-5-2-6-24(17-23)33-28-31-11-9-26(34-28)21-4-3-10-30-18-21/h2-11,16-18H,12-15,19H2,1H3,(H,32,37)(H,31,33,34)
InChIKeyLYQNPOCFFOLXKP-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.42
Rot. Bonds7

About 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 67476740) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID67476740
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2F)CC1
InChIInChI=1S/C28H28FN7O/c1-35-12-14-36(15-13-35)19-22-8-7-20(16-25(22)29)27(37)32-23-5-2-6-24(17-23)33-28-31-11-9-26(34-28)21-4-3-10-30-18-21/h2-11,16-18H,12-15,19H2,1H3,(H,32,37)(H,31,33,34)
InChIKeyLYQNPOCFFOLXKP-UHFFFAOYSA-N
XLogP4.42
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 67476740) is 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is LYQNPOCFFOLXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-35-12-14-36(15-13-35)19-22-8-7-20(16-25(22)29)27(37)32-23-5-2-6-24(17-23)33-28-31-11-9-26(34-28)21-4-3-10-30-18-21/h2-11,16-18H,12-15,19H2,1H3,(H,32,37)(H,31,33,34).
What are the key properties of 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 497.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 67476740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).